4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxycyclohexa-1,4-dien-1-ol
PubChem CID: 102227228
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxycyclohexa-1,4-dien-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XNLFIPPSSCEAII-ZBQCBNDBSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.624 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.124 |
| Compound Name | 4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxycyclohexa-1,4-dien-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1317164 |
| Inchi | InChI=1S/C20H26O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-5,13-14,17,19-22H,6-10H2,1-2H3/t13-,14-,17?,19+,20+/m0/s1 |
| Smiles | COC1CC(=CC=C1O)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CCC(=C(C4)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Torreya Grandis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Torreya Nuncifera (Plant) Rel Props:Source_db:cmaup_ingredients